3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine

C9H13F3N2OS — CID 106922177

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine
SMILESCc1nc(SC(C(C)N)C(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2OS/c1-4(13)7(9(10,11)12)16-8-14-5(2)6(3)15-8/h4,7H,13H2,1-3H3
InChIKeyGMJXLKMHZHBRFP-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.66
Rot. Bonds3

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 106922177) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine
PubChem CID106922177
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine
SMILESCc1nc(SC(C(C)N)C(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2OS/c1-4(13)7(9(10,11)12)16-8-14-5(2)6(3)15-8/h4,7H,13H2,1-3H3
InChIKeyGMJXLKMHZHBRFP-UHFFFAOYSA-N
XLogP2.66
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-(4,4-Difluorobut-3-enylsulfanyl)-4-methyl-1,3-oxazole-5-carbonitrile
CID 21850457
4-Methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole-5-carbonitrile
CID 150786910
(E)-N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231029
N-ethoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231030
5-(Difluoromethyl)-4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 155231033
(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231151
N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231152
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 47025888
2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate
CID 56826249
N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
CID 71917028
5-Methyl-2-thiomorpholin-3-yl-4-(trifluoromethyl)-1,3-oxazole
CID 105509630
4-Methyl-2-thiomorpholin-3-yl-5-(trifluoromethyl)-1,3-oxazole
CID 105509631

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine (CID 106922177) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine is Cc1nc(SC(C(C)N)C(F)(F)F)oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is GMJXLKMHZHBRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-4(13)7(9(10,11)12)16-8-14-5(2)6(3)15-8/h4,7H,13H2,1-3H3.
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 254.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 106922177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).